4-methoxy-2-nitro-1-(trifluoromethylsulfanyl)benzene

C8H6F3NO3S — CID 68659369

IUPAC4-methoxy-2-nitro-1-(trifluoromethylsulfanyl)benzene
SMILESCOc1ccc(SC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6F3NO3S/c1-15-5-2-3-7(16-8(9,10)11)6(4-5)12(13)14/h2-4H,1H3
InChIKeyZPORZNOGQNOCKS-UHFFFAOYSA-N
MW253.20 g/mol
LogP3.22
Rot. Bonds3

About 4-methoxy-2-nitro-1-(trifluoromethylsulfanyl)benzene

4-methoxy-2-nitro-1-(trifluoromethylsulfanyl)benzene (PubChem CID 68659369) has the molecular formula C8H6F3NO3S and a molecular weight of 253.20 g/mol. Its IUPAC name is 4-methoxy-2-nitro-1-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name4-methoxy-2-nitro-1-(trifluoromethylsulfanyl)benzene
PubChem CID68659369
Molecular FormulaC8H6F3NO3S
Molecular Weight253.20 g/mol
Exact Mass253.00
IUPAC Name4-methoxy-2-nitro-1-(trifluoromethylsulfanyl)benzene
SMILESCOc1ccc(SC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6F3NO3S/c1-15-5-2-3-7(16-8(9,10)11)6(4-5)12(13)14/h2-4H,1H3
InChIKeyZPORZNOGQNOCKS-UHFFFAOYSA-N
XLogP3.22
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Thiocyanic acid, 4-methoxy-2-nitrophenyl ester
CID 93325
1-Fluoro-4-methoxy-2-nitrobenzene
CID 565653
Disulfide, bis(4-methoxy-2-nitrophenyl)
CID 84395
1-Nitro-3-(trifluoromethoxy)benzene
CID 2777297
4-Methoxy-2-nitrobenzenesulphonyl chloride
CID 87452
1-Fluoro-2-methoxy-4-nitrobenzene
CID 14451968
3-(Difluoromethoxy)nitrobenzene
CID 2774117
2-Nitrophenyl 4-methoxyphenyl sulfide
CID 361291
4-(4-Methoxy-phenylsulfanyl)-nitrobenzene
CID 12692632
4-Methoxy-2-nitrobenzenesulfonamide
CID 16784452
2-(Difluoromethoxy)-1-fluoro-4-nitrobenzene
CID 20131434
2-Fluoro-1-methoxy-3-nitrobenzene
CID 21416461

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-nitro-1-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 4-methoxy-2-nitro-1-(trifluoromethylsulfanyl)benzene (CID 68659369) is 4-methoxy-2-nitro-1-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 4-methoxy-2-nitro-1-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 4-methoxy-2-nitro-1-(trifluoromethylsulfanyl)benzene is COc1ccc(SC(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-2-nitro-1-(trifluoromethylsulfanyl)benzene?
The InChIKey is ZPORZNOGQNOCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3S/c1-15-5-2-3-7(16-8(9,10)11)6(4-5)12(13)14/h2-4H,1H3.
What are the key properties of 4-methoxy-2-nitro-1-(trifluoromethylsulfanyl)benzene?
4-methoxy-2-nitro-1-(trifluoromethylsulfanyl)benzene has a molecular weight of 253.20 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-nitro-1-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 68659369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).